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Title: Channel morphology effect on water transport through graphene bilayers
Authors: Liu, Bo
Wu, Renbing
Law, Adrian Wing-Keung
Feng, Xi-Qiao
Bai, Lichun
Zhou, Kun
Keywords: Water Transport
DRNTU::Engineering::Environmental engineering
Channel Morphology
Issue Date: 2016
Source: Liu, B., Wu, R., Law, A. W. K., Feng, X. Q., Bai, L., & Zhou, K. (2016). Channel morphology effect on water transport through graphene bilayers. Scientific Reports, 6, 38583-. doi:10.1038/srep38583
Series/Report no.: Scientific Reports
Abstract: The application of few-layered graphene-derived functional thin films for molecular filtration and separation has recently attracted intensive interests. In practice, the morphology of the nanochannel formed by the graphene (GE) layers is not ideally flat and can be affected by various factors. This work investigates the effect of channel morphology on the water transport behaviors through the GE bilayers via molecular dynamics simulations. The simulation results show that the water flow velocity and transport resistance highly depend on the curvature of the graphene layers, particularly when they are curved in non-synergic patterns. To understand the channel morphology effect, the distributions of water density, dipole moment orientation and hydrogen bonds inside the channel are investigated, and the potential energy surface with different distances to the basal GE layer is analyzed. It shows that the channel morphology significantly changes the distribution of the water molecules and their orientation and interaction inside the channel. The energy barrier for water molecules transport through the channel also significantly depends on the channel morphology.
DOI: 10.1038/srep38583
Rights: © 2016 The Authors (Nature Publishing Group). This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:NEWRI Journal Articles

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